1.0 2010-04-08 22:15:24 UTC 2019-11-26 03:19:45 UTC FDB021009 1,2,2'-Trisinapoylgentiobioside Constituent of broccoli florets. 1,2,2'-Trisinapoylgentiobioside is found in broccoli and brassicas. 1,2,2'-Trisinapoylgentiobioside C45H52O23 960.8806 960.28993797 6-{[(4,5-dihydroxy-3-{[(2E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoyl]oxy}-6-(hydroxymethyl)oxan-2-yl)oxy]methyl}-4,5-dihydroxy-3-{[(2E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoyl]oxy}oxan-2-yl (2E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoate 6-{[(4,5-dihydroxy-3-{[(2E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoyl]oxy}-6-(hydroxymethyl)oxan-2-yl)oxy]methyl}-4,5-dihydroxy-3-{[(2E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoyl]oxy}oxan-2-yl (2E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoate 155380-01-1 COC1=CC(\C=C\C(=O)OC2OC(COC3OC(CO)C(O)C(O)C3OC(=O)\C=C\C3=CC(OC)=C(O)C(OC)=C3)C(O)C(O)C2OC(=O)\C=C\C2=CC(OC)=C(O)C(OC)=C2)=CC(OC)=C1O InChI=1S/C45H52O23/c1-57-24-13-21(14-25(58-2)35(24)50)7-10-32(47)66-42-40(55)38(53)30(19-46)64-44(42)63-20-31-39(54)41(56)43(67-33(48)11-8-22-15-26(59-3)36(51)27(16-22)60-4)45(65-31)68-34(49)12-9-23-17-28(61-5)37(52)29(18-23)62-6/h7-18,30-31,38-46,50-56H,19-20H2,1-6H3/b10-7+,11-8+,12-9+ HVHNDGOZMSAQDC-SRDSWEMOSA-N belongs to the class of organic compounds known as hydroxycinnamic acid glycosides. These are glycosylated hydoxycinnamic acids derivatives. Hydroxycinnamic acid glycosides Organic compounds Phenylpropanoids and polyketides Cinnamic acids and derivatives Hydroxycinnamic acids and derivatives Aromatic heteromonocyclic compounds Acetals Alkyl aryl ethers Anisoles Carbonyl compounds Coumaric acids and derivatives Dimethoxybenzenes Disaccharides Enoate esters Fatty acid esters Hydrocarbon derivatives Methoxyphenols O-cinnamoyl glycosides O-glycosyl compounds Organic oxides Oxacyclic compounds Oxanes Phenoxy compounds Primary alcohols Secondary alcohols Styrenes Tricarboxylic acids and derivatives Acetal Alcohol Alkyl aryl ether Alpha,beta-unsaturated carboxylic ester Anisole Aromatic heteromonocyclic compound Benzenoid Carbonyl group Carboxylic acid derivative Carboxylic acid ester Cinnamic acid ester Coumaric acid or derivatives Dimethoxybenzene Disaccharide Enoate ester Ether Fatty acid ester Fatty acyl Glycosyl compound Hydrocarbon derivative Hydroxycinnamic acid glycoside M-dimethoxybenzene Methoxybenzene Methoxyphenol Monocyclic benzene moiety O-cinnamoyl glycoside O-glycosyl compound Organic oxide Organic oxygen compound Organoheterocyclic compound Organooxygen compound Oxacycle Oxane Phenol Phenol ether Phenoxy compound Primary alcohol Secondary alcohol Styrene Tricarboxylic acid or derivatives logp 2.84 ALOGPS logs -4.22 ALOGPS solubility 5.81e-02 g/l ALOGPS melting_point Mp 155-158° logp 2.54 ChemAxon pka_strongest_acidic 8.81 ChemAxon pka_strongest_basic -3 ChemAxon iupac 6-{[(4,5-dihydroxy-3-{[(2E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoyl]oxy}-6-(hydroxymethyl)oxan-2-yl)oxy]methyl}-4,5-dihydroxy-3-{[(2E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoyl]oxy}oxan-2-yl (2E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoate ChemAxon average_mass 960.8806 ChemAxon mono_mass 960.28993797 ChemAxon smiles COC1=CC(\C=C\C(=O)OC2OC(COC3OC(CO)C(O)C(O)C3OC(=O)\C=C\C3=CC(OC)=C(O)C(OC)=C3)C(O)C(O)C2OC(=O)\C=C\C2=CC(OC)=C(O)C(OC)=C2)=CC(OC)=C1O ChemAxon formula C45H52O23 ChemAxon inchi InChI=1S/C45H52O23/c1-57-24-13-21(14-25(58-2)35(24)50)7-10-32(47)66-42-40(55)38(53)30(19-46)64-44(42)63-20-31-39(54)41(56)43(67-33(48)11-8-22-15-26(59-3)36(51)27(16-22)60-4)45(65-31)68-34(49)12-9-23-17-28(61-5)37(52)29(18-23)62-6/h7-18,30-31,38-46,50-56H,19-20H2,1-6H3/b10-7+,11-8+,12-9+ ChemAxon inchikey HVHNDGOZMSAQDC-SRDSWEMOSA-N ChemAxon polar_surface_area 323.81 ChemAxon refractivity 231.76 ChemAxon polarizability 96.49 ChemAxon rotatable_bond_count 22 ChemAxon acceptor_count 20 ChemAxon donor_count 8 ChemAxon physiological_charge 0 ChemAxon formal_charge 0 ChemAxon Specdb::MsMs 240190 Specdb::MsMs 240191 Specdb::MsMs 240192 Specdb::MsMs 242245 Specdb::MsMs 242246 Specdb::MsMs 242247 Specdb::MsMs 2726843 Specdb::MsMs 2726844 Specdb::MsMs 2726845 Specdb::MsMs 2979413 Specdb::MsMs 2979414 Specdb::MsMs 2979415 HMDB41127 #<Reference:0x000055ce33269ee8> Brassicas Unknown generic 3705 Broccoli Type 1 specific Brassica oleracea var. italica 36774 1.382683 1.382682921 1.382682921 mg/100 g